11-methyl-3-(4-methylphenyl)sulfonyl-3-azatricyclo[5.2.2.01,5]undec-10-en-9-one

C18H21NO3S — CID 74370953

IUPAC11-methyl-3-(4-methylphenyl)sulfonyl-3-azatricyclo[5.2.2.01,5]undec-10-en-9-one
SMILESCC1=CC23CN(S(=O)(=O)c4ccc(C)cc4)CC2CC1CC3=O
InChIInChI=1S/C18H21NO3S/c1-12-3-5-16(6-4-12)23(21,22)19-10-15-7-14-8-17(20)18(15,11-19)9-13(14)2/h3-6,9,14-15H,7-8,10-11H2,1-2H3
InChIKeyAHVCIERWBIBFLC-UHFFFAOYSA-N
MW331.44 g/mol
LogP2.54
Rot. Bonds2

About 11-methyl-3-(4-methylphenyl)sulfonyl-3-azatricyclo[5.2.2.01,5]undec-10-en-9-one

11-methyl-3-(4-methylphenyl)sulfonyl-3-azatricyclo[5.2.2.01,5]undec-10-en-9-one (PubChem CID 74370953) has the molecular formula C18H21NO3S and a molecular weight of 331.44 g/mol. Its IUPAC name is 11-methyl-3-(4-methylphenyl)sulfonyl-3-azatricyclo[5.2.2.01,5]undec-10-en-9-one.

Molecular Properties

Compound Name11-methyl-3-(4-methylphenyl)sulfonyl-3-azatricyclo[5.2.2.01,5]undec-10-en-9-one
PubChem CID74370953
Molecular FormulaC18H21NO3S
Molecular Weight331.44 g/mol
Exact Mass331.12
IUPAC Name11-methyl-3-(4-methylphenyl)sulfonyl-3-azatricyclo[5.2.2.01,5]undec-10-en-9-one
SMILESCC1=CC23CN(S(=O)(=O)c4ccc(C)cc4)CC2CC1CC3=O
InChIInChI=1S/C18H21NO3S/c1-12-3-5-16(6-4-12)23(21,22)19-10-15-7-14-8-17(20)18(15,11-19)9-13(14)2/h3-6,9,14-15H,7-8,10-11H2,1-2H3
InChIKeyAHVCIERWBIBFLC-UHFFFAOYSA-N
XLogP2.54
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

8,11-dimethyl-3-(4-methylphenyl)sulfonyl-3-azatricyclo[5.2.2.01,5]undec-10-en-9-one
CID 135013196
8-(hydroxymethyl)-11-methyl-3-(4-methylphenyl)sulfonyl-3-azatricyclo[5.2.2.01,5]undec-10-en-9-one
CID 135013194
(3aR,5aS,9aR)-2-(4-methylphenyl)sulfonyl-3,3a,4,5a,6,7,8,9-octahydro-1H-indeno[3,3a-c]pyrrol-5-one
CID 57341204
(1R,5S)-7-(4-methylphenyl)sulfonyl-3,7-diazabicyclo[3.3.1]nonane-2,4-dione
CID 92539490
(1R,5R)-3-(4-methylphenyl)sulfonyl-1-propan-2-yl-3-azabicyclo[3.1.0]hexane
CID 11983814
1-methyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.1.1]heptan-6-one
CID 21310580
2,6-bis-(4-methylphenyl)sulfonyl-2,6-diazaspiro[3.3]heptane
CID 44829122
3,5-dimethyl-1-(4-methylphenyl)sulfonylpiperidine
CID 3769436
(3R,5R)-3-fluoro-3-methyl-1-(4-methylphenyl)sulfonyl-5-phenylpiperidine
CID 71477070
(3aR,6aS)-2-(4-methylphenyl)sulfonyl-3a-naphthalen-2-ylsulfanyl-3,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-5-one
CID 142858131
4-methyl-2-(4-methylphenyl)sulfonyl-2-azaspiro[4.4]nonane
CID 15398609
5,5-dimethyl-1-(4-methylphenyl)sulfonylpiperidin-3-ol
CID 52950936

Frequently Asked Questions

What is the IUPAC name of 11-methyl-3-(4-methylphenyl)sulfonyl-3-azatricyclo[5.2.2.01,5]undec-10-en-9-one?
The IUPAC name of 11-methyl-3-(4-methylphenyl)sulfonyl-3-azatricyclo[5.2.2.01,5]undec-10-en-9-one (CID 74370953) is 11-methyl-3-(4-methylphenyl)sulfonyl-3-azatricyclo[5.2.2.01,5]undec-10-en-9-one.
What is the SMILES notation for 11-methyl-3-(4-methylphenyl)sulfonyl-3-azatricyclo[5.2.2.01,5]undec-10-en-9-one?
The canonical SMILES for 11-methyl-3-(4-methylphenyl)sulfonyl-3-azatricyclo[5.2.2.01,5]undec-10-en-9-one is CC1=CC23CN(S(=O)(=O)c4ccc(C)cc4)CC2CC1CC3=O.
What is the InChIKey of 11-methyl-3-(4-methylphenyl)sulfonyl-3-azatricyclo[5.2.2.01,5]undec-10-en-9-one?
The InChIKey is AHVCIERWBIBFLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO3S/c1-12-3-5-16(6-4-12)23(21,22)19-10-15-7-14-8-17(20)18(15,11-19)9-13(14)2/h3-6,9,14-15H,7-8,10-11H2,1-2H3.
What are the key properties of 11-methyl-3-(4-methylphenyl)sulfonyl-3-azatricyclo[5.2.2.01,5]undec-10-en-9-one?
11-methyl-3-(4-methylphenyl)sulfonyl-3-azatricyclo[5.2.2.01,5]undec-10-en-9-one has a molecular weight of 331.44 g/mol, XLogP of 2.54, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-methyl-3-(4-methylphenyl)sulfonyl-3-azatricyclo[5.2.2.01,5]undec-10-en-9-one is sourced from PubChem (CID 74370953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).